- InChI
- InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3
- InChI Key
- LGYNIFWIKSEESD-UHFFFAOYSA-N
- Formula
- C8H16O
- SMILES
- CCCCC(C=O)CC
- Molecular Weight1
- 128.21
- CAS
- 123-05-7
- Other Names
-
- 2-Ethylcaproaldehyde
- 2-Ethylhexaldehyde
- 2-Ethylhexan-1-al
- 2-Ethylhexanal
- 2-Ethylhexanaldehyde
- 2-Ethylhexylaldehyde
- 3-Formylheptane
- Butylethylacetaldehyde
- Ethylbutylacetaldehyde
- NSC 42871
- «alpha»-Ethylcaproaldehyde
- «alpha»-Ethylhexanal
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5195 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔcH°liquid | -5086.20 ± 0.75 | kJ/mol | NIST |
| ΔfG° | -85.48 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -295.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°liquid | -348.60 ± 0.75 | kJ/mol | NIST |
| ΔfusH° | 15.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.38 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.45 | eV | Relay (1.0) Calculated Property |
| log10WS | [-2.13; -2.13] |
|
|
| log10WS | -2.13 | Aq. Solubility Prediction | |
| log10WS | -2.13 | Estimated Solubility | |
| logPoct/wat | 2.402 | Crippen Calculated Property | |
| McVol | 125.150 | ml/mol | McGowan Calculated Property |
| Pc | 2580.75 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Inp | [926.00; 963.00] |
|
|
| Inp | 940.00 | NIST | |
| Inp | 933.00 | NIST | |
| Inp | 935.00 | NIST | |
| Inp | 938.00 | NIST | |
| Inp | 926.00 | NIST | |
| Inp | 941.00 | NIST | |
| Inp | 956.00 | NIST | |
| Inp | 954.50 | NIST | |
| Inp | 963.00 | NIST | |
| Inp | 933.00 | NIST | |
| Inp | 959.00 | NIST | |
| Inp | 933.00 | NIST | |
| Inp | 959.00 | NIST | |
| Inp | 933.00 | NIST | |
| Inp | 932.00 | NIST | |
| Inp | 959.00 | NIST | |
| Inp | 933.00 | NIST | |
| Inp | 940.00 | NIST | |
| Inp | 941.00 | NIST | |
| Inp | 963.00 | NIST | |
| Ip | [1197.80; 1220.60] |
|
|
| Ip | 1220.60 | NIST | |
| Ip | 1197.80 | NIST | |
| Ip | 1205.90 | NIST | |
| Ip | 1213.10 | NIST | |
| Ip | 1216.00 | NIST | |
| Ip | 1198.00 | NIST | |
| Ip | 1216.00 | NIST | |
| Ip | 1220.60 | NIST | |
| Tboil | [433.15; 437.15] | K |
|
| Tboil | 437.15 | K | NIST |
| Tboil | 433.15 ± 2.00 | K | NIST |
| Tboil | 434.65 ± 3.00 | K | NIST |
| Tc | 607.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | 199.86 | K | Relay (1.0) Calculated Property |
| Vc | 0.473 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 328.20 | K | 1.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [179.79; 423.37] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 5.33400e+00 | |||
| Coefficient B | 7.44240e-01 | |||
| Coefficient C | -4.07600e-04 | |||
| Coefficient D | 8.14000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 179.79 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 221.22 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 258.46 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 291.76 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 321.39 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 347.59 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 370.64 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 390.78 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 408.27 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 423.37 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0077983; 0.0003151] | Pa×s | [206.92; 424.90] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.11083e+01 | |||
| Coefficient B | 1.29417e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 206.92 | |||
| Temperature range, max. | 424.90 | |||
| η | 0.0077983 | Pa×s | 206.92 | Calculated Property |
| η | 0.0040493 | Pa×s | 231.14 | Calculated Property |
| η | 0.0023809 | Pa×s | 255.36 | Calculated Property |
| η | 0.0015349 | Pa×s | 279.58 | Calculated Property |
| η | 0.0010612 | Pa×s | 303.80 | Calculated Property |
| η | 0.0007748 | Pa×s | 328.02 | Calculated Property |
| η | 0.0005907 | Pa×s | 352.24 | Calculated Property |
| η | 0.0004664 | Pa×s | 376.46 | Calculated Property |
| η | 0.0003789 | Pa×s | 400.68 | Calculated Property |
| η | 0.0003151 | Pa×s | 424.90 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [329.54; 462.95] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.53956e+01 | |||
| Coefficient B | -4.04583e+03 | |||
| Coefficient C | -6.17460e+01 | |||
| Temperature range, min. | 329.54 | |||
| Temperature range, max. | 462.95 | |||
| Pvap | 1.33 | kPa | 329.54 | Calculated Property |
| Pvap | 2.94 | kPa | 344.36 | Calculated Property |
| Pvap | 6.01 | kPa | 359.19 | Calculated Property |
| Pvap | 11.46 | kPa | 374.01 | Calculated Property |
| Pvap | 20.62 | kPa | 388.83 | Calculated Property |
| Pvap | 35.26 | kPa | 403.66 | Calculated Property |
| Pvap | 57.65 | kPa | 418.48 | Calculated Property |
| Pvap | 90.63 | kPa | 433.30 | Calculated Property |
| Pvap | 137.62 | kPa | 448.13 | Calculated Property |
| Pvap | 202.63 | kPa | 462.95 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanal, 2-ethyl-.
Sources
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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